7-(3-chlorothiophene-2-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 534116
• 分子式: C18H14ClN3O2S
• 平均质量: 371.84066
• 单一同位素质量: 371.04952538
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(ccs1)Cl)CC2
• Canonical SMILES: Clc1ccsc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C18H14ClN3O2S/c19-13-7-9-25-15(13)18(24)22-8-6-12-14(10-22)20-16(21-17(12)23)11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,20,21,23)
• InChIKey: BPOFLIALBJPJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorothiophene-2-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3-chlorothiophene-2-carbonyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3-chloro-2-thienyl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.756041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7287984
• LogD (pH = 7.4): 2.7124665
• Log P: 2.7290123
• 摩尔折射率: 98.3717 cm^3
• 极化性: 36.493954 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.02
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2